Molecule

ID:41392

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂O
Molecular Mass
305.16982
Exact Mass
304.02112505
Charge
0
InChI
InChI=1S/C14H13BrN2O/c1-10-12(8-16)4-7-14(18)17(10)9-11-2-5-13(15)6-3-11/h2-3,5-6H,4,7,9H2,1H3
InChIKey
NJXOAPBLRLZCQE-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1)Br
Isomeric Smiles
N1(C(=C(CCC1=O)C#N)C)Cc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.325849
LogD (pH = 7.4)
2.325849
Log P
2.325849
Molar Refractivity
74.8817
Polarizability
27.90972
Polar Surface Area
44.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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